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Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite

Enrico Di Lucente1,2, Flaviano José dos Santos3,4, and Nicola Marzari1,5

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Phys. Rev. Research 8, 013174 – Published 17 February, 2026

DOI: https://doi.org/10.1103/lyy4-cmf6

Abstract

Skutterudites are promising materials for thermoelectric and spintronics applications. Here, we explore spin fluctuations in the FeSb3 skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional theory calculations. We identify multiple magnetic- and charge-disproportionated configurations, with an antiferromagnetic metallic ground state. Paramagnetic fluctuations modeled through a special quasirandom spin structure open a 61 meV gap, consistent with experiments. This state features nondegenerate spin channels and band-avoided crossings, resembling a Luttinger-compensated ferrimagnet. Mapping the electronic structure to a Heisenberg Hamiltonian fails to explain the low Néel temperature (≲10K), suggesting that factors such as stoichiometry and magnetic exchange frustration may play an important role, calling for more detailed experimental investigations.

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Phys. Rev. Research 8, 013174– Published 17 February, 2026
  • Received 6 January 2025
  • Accepted 30 January 2026
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